1-[2-[3-[1-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-1-cyclopropylethyl]-1,2,4-oxadiazol-5-yl]prop-1-enyl-(methylideneamino)amino]-2-methylpropan-2-ol

C24H30N8O2 — CID 123518691

IUPAC1-[2-[3-[1-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-1-cyclopropylethyl]-1,2,4-oxadiazol-5-yl]prop-1-enyl-(methylideneamino)amino]-2-methylpropan-2-ol
SMILESC=NN(C=C(C)c1nc(C(C)(c2ccc(-c3cnc(N)nc3)nc2)C2CC2)no1)CC(C)(C)O
InChIInChI=1S/C24H30N8O2/c1-15(13-32(26-5)14-23(2,3)33)20-30-21(31-34-20)24(4,17-6-7-17)18-8-9-19(27-12-18)16-10-28-22(25)29-11-16/h8-13,17,33H,5-7,14H2,1-4H3,(H2,25,28,29)
InChIKeyHYLASUBLHRSDOV-UHFFFAOYSA-N
MW462.56 g/mol
LogP3.27
Rot. Bonds9

About 1-[2-[3-[1-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-1-cyclopropylethyl]-1,2,4-oxadiazol-5-yl]prop-1-enyl-(methylideneamino)amino]-2-methylpropan-2-ol

1-[2-[3-[1-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-1-cyclopropylethyl]-1,2,4-oxadiazol-5-yl]prop-1-enyl-(methylideneamino)amino]-2-methylpropan-2-ol (PubChem CID 123518691) has the molecular formula C24H30N8O2 and a molecular weight of 462.56 g/mol. Its IUPAC name is 1-[2-[3-[1-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-1-cyclopropylethyl]-1,2,4-oxadiazol-5-yl]prop-1-enyl-(methylideneamino)amino]-2-methylpropan-2-ol.

Molecular Properties

Compound Name1-[2-[3-[1-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-1-cyclopropylethyl]-1,2,4-oxadiazol-5-yl]prop-1-enyl-(methylideneamino)amino]-2-methylpropan-2-ol
PubChem CID123518691
Molecular FormulaC24H30N8O2
Molecular Weight462.56 g/mol
Exact Mass462.25
IUPAC Name1-[2-[3-[1-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-1-cyclopropylethyl]-1,2,4-oxadiazol-5-yl]prop-1-enyl-(methylideneamino)amino]-2-methylpropan-2-ol
SMILESC=NN(C=C(C)c1nc(C(C)(c2ccc(-c3cnc(N)nc3)nc2)C2CC2)no1)CC(C)(C)O
InChIInChI=1S/C24H30N8O2/c1-15(13-32(26-5)14-23(2,3)33)20-30-21(31-34-20)24(4,17-6-7-17)18-8-9-19(27-12-18)16-10-28-22(25)29-11-16/h8-13,17,33H,5-7,14H2,1-4H3,(H2,25,28,29)
InChIKeyHYLASUBLHRSDOV-UHFFFAOYSA-N
XLogP3.27
TPSA139.44 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.56
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-[1-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-1-cyclopropylethyl]-1,2,4-oxadiazol-5-yl]prop-1-enyl-(methylideneamino)amino]-2-methylpropan-2-ol?
The IUPAC name of 1-[2-[3-[1-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-1-cyclopropylethyl]-1,2,4-oxadiazol-5-yl]prop-1-enyl-(methylideneamino)amino]-2-methylpropan-2-ol (CID 123518691) is 1-[2-[3-[1-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-1-cyclopropylethyl]-1,2,4-oxadiazol-5-yl]prop-1-enyl-(methylideneamino)amino]-2-methylpropan-2-ol.
What is the SMILES notation for 1-[2-[3-[1-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-1-cyclopropylethyl]-1,2,4-oxadiazol-5-yl]prop-1-enyl-(methylideneamino)amino]-2-methylpropan-2-ol?
The canonical SMILES for 1-[2-[3-[1-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-1-cyclopropylethyl]-1,2,4-oxadiazol-5-yl]prop-1-enyl-(methylideneamino)amino]-2-methylpropan-2-ol is C=NN(C=C(C)c1nc(C(C)(c2ccc(-c3cnc(N)nc3)nc2)C2CC2)no1)CC(C)(C)O.
What is the InChIKey of 1-[2-[3-[1-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-1-cyclopropylethyl]-1,2,4-oxadiazol-5-yl]prop-1-enyl-(methylideneamino)amino]-2-methylpropan-2-ol?
The InChIKey is HYLASUBLHRSDOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N8O2/c1-15(13-32(26-5)14-23(2,3)33)20-30-21(31-34-20)24(4,17-6-7-17)18-8-9-19(27-12-18)16-10-28-22(25)29-11-16/h8-13,17,33H,5-7,14H2,1-4H3,(H2,25,28,29).
What are the key properties of 1-[2-[3-[1-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-1-cyclopropylethyl]-1,2,4-oxadiazol-5-yl]prop-1-enyl-(methylideneamino)amino]-2-methylpropan-2-ol?
1-[2-[3-[1-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-1-cyclopropylethyl]-1,2,4-oxadiazol-5-yl]prop-1-enyl-(methylideneamino)amino]-2-methylpropan-2-ol has a molecular weight of 462.56 g/mol, XLogP of 3.27, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-[1-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-1-cyclopropylethyl]-1,2,4-oxadiazol-5-yl]prop-1-enyl-(methylideneamino)amino]-2-methylpropan-2-ol is sourced from PubChem (CID 123518691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).